(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H20FN5O2 — CID 51498024

IUPAC(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n(CCNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C)n1
InChIInChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)/t10-,16-/m0/s1
InChIKeyKLBWSIDIAVXKJU-QFYYESIMSA-N
MW345.38 g/mol
LogP1.59
Rot. Bonds5

About (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51498024) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51498024
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n(CCNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C)n1
InChIInChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)/t10-,16-/m0/s1
InChIKeyKLBWSIDIAVXKJU-QFYYESIMSA-N
XLogP1.59
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51498024) is (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nc(C)n(CCNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C)n1.
What is the InChIKey of (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KLBWSIDIAVXKJU-QFYYESIMSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)/t10-,16-/m0/s1.
What are the key properties of (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51498024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).